کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11006996 | 1514136 | 2018 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of the stability of intrinsic and extrinsic Ag point defects in 3CSiC
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی هسته ای و مهندسی
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چکیده انگلیسی
We have systematically investigated the energetics and stability of Ag atom in 3CSiC with various charge states using first-principles calculations within large supercells. Up to 18⯠Ag-defect configurations have been examined, including substitutionals, interstitials, and vacancy-based complexes. A general trend is that the formation energy of Ag-defect complexes is generally lower than interstitial typed defects. With the lowest formation energy, the configuration with Ag_TSi-VC3+ turns out to be the most stable one. It has also been found a neutral Ag is more likely to substitute a silicon lattice site with a nearest carbon vacancy, thus forming an AgSi-VC pair. All these data are important inputs in the next coarser-level modeling to understand the Ag migration in and release from 3CSiC under both thermal and radiation conditions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 510, November 2018, Pages 596-602
Journal: Journal of Nuclear Materials - Volume 510, November 2018, Pages 596-602
نویسندگان
Nanjun Chen, Qing Peng, Zhijie Jiao, Isabella van Rooyen, William F. Skerjanc, Fei Gao,